2-(propan-2-yl)aniline

• ChemBase ID: 85581
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: Nc1c(cccc1)C(C)C
• Canonical SMILES: CC(c1ccccc1N)C
• InChI: InChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3
• InChIKey: YKOLZVXSPGIIBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)aniline
• IUPAC Traditional name: 2-isopropylaniline
• Synonyms: o-ISOPROPYLANILINE; 2-(Propan-2-yl)aniline; 2-Aminocumene; 2-Isopropylaniline; o-Aminocumene; 2-Isopropylaniline; 邻异丙基苯胺; 2-异丙基苯胺

Database IDs

• CAS Number: 643-28-7; 40085-42-5
• EC Number: 211-397-7
• MDL Number: MFCD00007720
• Beilstein Number: 636283
• PubChem SID: 162072697; 24856299
• PubChem CID: 12561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3615565
• LogD (pH = 7.4): 2.388968
• Log P: 2.389329
• Molar Refractivity: 44.9492 cm^3
• Polarizability: 16.955627 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-113 °C/18 mmHg(lit.); 214-216°C/10mm; 214-216°C
• Flash Point: 204.8 °F; 95°C(203°F); 96 °C; 96°C
• Density: 0.955 g/mL at 25 °C(lit.); 0.966; 0.97
• Refractive Index: 1.548; 1.5485; n20/D 1.548(lit.)
• Vapor Pressure: 0.05 mmHg ( 20 °C)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold; Light Sensitive
• RTECS: BY4200000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-33-36/38; 22-36/37/38
• Safety Statements: 26-28-36/37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H311-H302-H332-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P361-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; TECH
• Linear Formula: (CH3)2CHC6H4NH2

DETAILS

MP Biomedicals - 05209320

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 268887

Packaging
5, 100 mL in glass bottle